[Wien] Question on generating struct file given the distance between layers

[Peter Blaha]

You have two choices:

Design your system on a piece of paper with as many layers as desired.
Calculate the total length along z (which will be your c-lattice parameter)
Draw the atoms and "calculate" the position of each atom (in "fractional
coordinates", i.e. in fractions of c) and put them into the struct file.

This is a good exercise anyway for a beginner (checkout one of my pdf-files
of the latest WIE2k-workshop-tutorials) to understand what I eant you to do.


Alternatively, I'd start from the bulk struct files and use    supercell
(or the structeditor) to generate two slabs with the desired number of atoms
and the proper amount of vacuum (so that the cell can accomodate the second slab).
In addition, in one of the slabs "shift" all atoms to the upper part of the cell.
Then you can manually copy/paste the positions of one slab into the other
file.



K.V.P.Lata schrieb:
> Dear Users,
> 
> I am a new user and lack good understanding of the struct file.
> 
> My final goal is to get the converged densities for a
> multilayer structure of Fe-MgO-Fe system.
> If I have from literature, the relaxed bond-distances in angstroms
> along the Z-direction
> between Fe-Fe, Fe-O, MgO layers, is it possible to get the corresponding
> (x,y,z), the coordinates of individual atoms of the multilayer for the
> struct file ?
> I tried to do that,  but it is not making sense.
> 
> Alternatively, how is a multilayer geometry generated for Wien2k ? Do
> we do bulkwise
> and then try to join the inputs (configurations of the two bulk
> layers) in a sensible way,
> or can we build it with arbitrary coordinates ? When we generate the
> bulk as a whole what
> do 'lattice constants' correspond to ?
> 
> It would be of great help if I can get some information on this,
> 
> Thanks a lot,
> 
> Best,
> Krish
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------